(2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide

C26H32BrN3O7S — CID 155197430

IUPAC(2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)[C@@H](C)C(C)(O)c2ncc(Br)cn2)c(OC)c1
InChIInChI=1S/C26H32BrN3O7S/c1-17(26(2,31)25-28-13-20(27)14-29-25)38(32,33)30(15-18-7-9-21(34-3)11-23(18)36-5)16-19-8-10-22(35-4)12-24(19)37-6/h7-14,17,31H,15-16H2,1-6H3/t17-,26?/m0/s1
InChIKeyFOJHVULZXZXBKJ-WFFHQLTOSA-N
MW610.53 g/mol
LogP3.90
Rot. Bonds12

About (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide

(2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide (PubChem CID 155197430) has the molecular formula C26H32BrN3O7S and a molecular weight of 610.53 g/mol. Its IUPAC name is (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide
PubChem CID155197430
Molecular FormulaC26H32BrN3O7S
Molecular Weight610.53 g/mol
Exact Mass609.11
IUPAC Name(2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)[C@@H](C)C(C)(O)c2ncc(Br)cn2)c(OC)c1
InChIInChI=1S/C26H32BrN3O7S/c1-17(26(2,31)25-28-13-20(27)14-29-25)38(32,33)30(15-18-7-9-21(34-3)11-23(18)36-5)16-19-8-10-22(35-4)12-24(19)37-6/h7-14,17,31H,15-16H2,1-6H3/t17-,26?/m0/s1
InChIKeyFOJHVULZXZXBKJ-WFFHQLTOSA-N
XLogP3.90
TPSA120.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide?
The IUPAC name of (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide (CID 155197430) is (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide.
What is the SMILES notation for (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide?
The canonical SMILES for (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2OC)S(=O)(=O)[C@@H](C)C(C)(O)c2ncc(Br)cn2)c(OC)c1.
What is the InChIKey of (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide?
The InChIKey is FOJHVULZXZXBKJ-WFFHQLTOSA-N. The full InChI is InChI=1S/C26H32BrN3O7S/c1-17(26(2,31)25-28-13-20(27)14-29-25)38(32,33)30(15-18-7-9-21(34-3)11-23(18)36-5)16-19-8-10-22(35-4)12-24(19)37-6/h7-14,17,31H,15-16H2,1-6H3/t17-,26?/m0/s1.
What are the key properties of (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide?
(2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide has a molecular weight of 610.53 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-bromopyrimidin-2-yl)-N,N-bis[(2,4-dimethoxyphenyl)methyl]-3-hydroxybutane-2-sulfonamide is sourced from PubChem (CID 155197430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).