N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide

C73H101N3O21S3 — CID 161444403

IUPACN,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CCC=O)c(OC)c1.COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC[C@@H](O)C2CCCC2)c(OC)c1.COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC[C@H](O)C2CCCC2)c(OC)c1
InChIInChI=1S/2C26H37NO7S.C21H27NO7S/c2*1-31-22-11-9-20(25(15-22)33-3)17-27(18-21-10-12-23(32-2)16-26(21)34-4)35(29,30)14-13-24(28)19-7-5-6-8-19;1-26-18-8-6-16(20(12-18)28-3)14-22(30(24,25)11-5-10-23)15-17-7-9-19(27-2)13-21(17)29-4/h2*9-12,15-16,19,24,28H,5-8,13-14,17-18H2,1-4H3;6-10,12-13H,5,11,14-15H2,1-4H3/t2*24-;/m10./s1
InChIKeyVZRXVSLGZGOZFG-FHPCUDFMSA-N
MW1452.81 g/mol
LogP10.63
Rot. Bonds38

About N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide

N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide (PubChem CID 161444403) has the molecular formula C73H101N3O21S3 and a molecular weight of 1452.81 g/mol. Its IUPAC name is N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide.

Molecular Properties

Compound NameN,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide
PubChem CID161444403
Molecular FormulaC73H101N3O21S3
Molecular Weight1452.81 g/mol
Exact Mass1451.61
IUPAC NameN,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CCC=O)c(OC)c1.COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC[C@@H](O)C2CCCC2)c(OC)c1.COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC[C@H](O)C2CCCC2)c(OC)c1
InChIInChI=1S/2C26H37NO7S.C21H27NO7S/c2*1-31-22-11-9-20(25(15-22)33-3)17-27(18-21-10-12-23(32-2)16-26(21)34-4)35(29,30)14-13-24(28)19-7-5-6-8-19;1-26-18-8-6-16(20(12-18)28-3)14-22(30(24,25)11-5-10-23)15-17-7-9-19(27-2)13-21(17)29-4/h2*9-12,15-16,19,24,28H,5-8,13-14,17-18H2,1-4H3;6-10,12-13H,5,11,14-15H2,1-4H3/t2*24-;/m10./s1
InChIKeyVZRXVSLGZGOZFG-FHPCUDFMSA-N
XLogP10.63
TPSA280.43 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001452.81
LogP ≤ 510.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide?
The IUPAC name of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide (CID 161444403) is N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide.
What is the SMILES notation for N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide?
The canonical SMILES for N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CCC=O)c(OC)c1.COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC[C@@H](O)C2CCCC2)c(OC)c1.COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)CC[C@H](O)C2CCCC2)c(OC)c1.
What is the InChIKey of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide?
The InChIKey is VZRXVSLGZGOZFG-FHPCUDFMSA-N. The full InChI is InChI=1S/2C26H37NO7S.C21H27NO7S/c2*1-31-22-11-9-20(25(15-22)33-3)17-27(18-21-10-12-23(32-2)16-26(21)34-4)35(29,30)14-13-24(28)19-7-5-6-8-19;1-26-18-8-6-16(20(12-18)28-3)14-22(30(24,25)11-5-10-23)15-17-7-9-19(27-2)13-21(17)29-4/h2*9-12,15-16,19,24,28H,5-8,13-14,17-18H2,1-4H3;6-10,12-13H,5,11,14-15H2,1-4H3/t2*24-;/m10./s1.
What are the key properties of N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide?
N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide has a molecular weight of 1452.81 g/mol, XLogP of 10.63, 38 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-oxopropane-1-sulfonamide;(3S)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide;(3R)-3-cyclopentyl-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxypropane-1-sulfonamide is sourced from PubChem (CID 161444403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).