2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

C30H27Cl2FN2O6S — CID 99676636

IUPAC2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESO=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1cc(Cl)ccc1Cl)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C30H27Cl2FN2O6S/c31-22-9-12-26(32)28(14-22)42(38,39)35(17-24-4-3-13-40-24)18-29(36)34(15-20-7-10-23(33)11-8-20)16-21-19-41-27-6-2-1-5-25(27)30(21)37/h1-2,5-12,14,19,24H,3-4,13,15-18H2/t24-/m0/s1
InChIKeyPVGQDXDEPQVACH-DEOSSOPVSA-N
MW633.53 g/mol
LogP5.64
Rot. Bonds10

About 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide

2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (PubChem CID 99676636) has the molecular formula C30H27Cl2FN2O6S and a molecular weight of 633.53 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
PubChem CID99676636
Molecular FormulaC30H27Cl2FN2O6S
Molecular Weight633.53 g/mol
Exact Mass632.10
IUPAC Name2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
SMILESO=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1cc(Cl)ccc1Cl)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O
InChIInChI=1S/C30H27Cl2FN2O6S/c31-22-9-12-26(32)28(14-22)42(38,39)35(17-24-4-3-13-40-24)18-29(36)34(15-20-7-10-23(33)11-8-20)16-21-19-41-27-6-2-1-5-25(27)30(21)37/h1-2,5-12,14,19,24H,3-4,13,15-18H2/t24-/m0/s1
InChIKeyPVGQDXDEPQVACH-DEOSSOPVSA-N
XLogP5.64
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]-2-[oxolan-2-ylmethyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 3928780
2-(4-fluorophenyl)-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 4288049
3-fluoro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 3936554
N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 3663024
4-butoxy-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(oxolan-2-ylmethyl)benzamide
CID 42785973
N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]cyclopentanecarboxamide
CID 7271249
4-chloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 5209899
N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]-2-[naphthalen-1-ylsulfonyl(oxolan-2-ylmethyl)amino]acetamide
CID 4082624
2-[(2,4-dichlorophenyl)carbamoyl-(2-methylpropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide
CID 4603729
3,4-dichloro-N-[2-[(4-fluorophenyl)methyl-[(4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-(3-methylbutyl)benzamide
CID 3462556
3-[[(2-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]chromen-4-one
CID 92572737
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-(oxolan-2-ylmethyl)propanamide
CID 3586298

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The IUPAC name of 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide (CID 99676636) is 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The canonical SMILES for 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is O=C(CN(C[C@@H]1CCCO1)S(=O)(=O)c1cc(Cl)ccc1Cl)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O.
What is the InChIKey of 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
The InChIKey is PVGQDXDEPQVACH-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H27Cl2FN2O6S/c31-22-9-12-26(32)28(14-22)42(38,39)35(17-24-4-3-13-40-24)18-29(36)34(15-20-7-10-23(33)11-8-20)16-21-19-41-27-6-2-1-5-25(27)30(21)37/h1-2,5-12,14,19,24H,3-4,13,15-18H2/t24-/m0/s1.
What are the key properties of 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide?
2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide has a molecular weight of 633.53 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)sulfonyl-[[(2S)-oxolan-2-yl]methyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(4-oxochromen-3-yl)methyl]acetamide is sourced from PubChem (CID 99676636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).