2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide

C27H30ClN3O4S — CID 24719176

IUPAC2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(C)C)c(CN(CC3CC3)C(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-30(2)26-15-10-21(29-36(33,34)23-13-11-22(35-3)12-14-23)16-20(26)18-31(17-19-8-9-19)27(32)24-6-4-5-7-25(24)28/h4-7,10-16,19,29H,8-9,17-18H2,1-3H3
InChIKeyLDLCREUSRXZCBM-UHFFFAOYSA-N
MW528.07 g/mol
LogP5.27
Rot. Bonds10

About 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide

2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide (PubChem CID 24719176) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
PubChem CID24719176
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(C)C)c(CN(CC3CC3)C(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-30(2)26-15-10-21(29-36(33,34)23-13-11-22(35-3)12-14-23)16-20(26)18-31(17-19-8-9-19)27(32)24-6-4-5-7-25(24)28/h4-7,10-16,19,29H,8-9,17-18H2,1-3H3
InChIKeyLDLCREUSRXZCBM-UHFFFAOYSA-N
XLogP5.27
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
[4-chloro-2-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 71956891
2-chloro-N-[[5-(cyclobutanecarbonylamino)-2-(dimethylamino)phenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46138326
N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-(3,3-dimethylbutanoylamino)phenyl]methyl]-4-methoxybenzamide
CID 46138736
N-[(2S)-butan-2-yl]-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-2-ethylbutanamide
CID 93129099
[3-[[(2-chlorobenzoyl)-(cyclopropylmethyl)amino]methyl]phenyl] ethanesulfonate
CID 71955421
N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]-N-[(1S)-1-phenylethyl]-2-thiophen-2-ylacetamide
CID 98442002
N-[[2-(dimethylamino)-5-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019555
5-(benzenesulfonamido)-2-chloro-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 92647091
N-(cyclohexylmethyl)-4-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 2083250
4-(benzenesulfonamido)-2-chloro-N-[3-(4-methoxyphenyl)propyl]benzamide
CID 46772538
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide?
The IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide (CID 24719176) is 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide is COc1ccc(S(=O)(=O)Nc2ccc(N(C)C)c(CN(CC3CC3)C(=O)c3ccccc3Cl)c2)cc1.
What is the InChIKey of 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide?
The InChIKey is LDLCREUSRXZCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-30(2)26-15-10-21(29-36(33,34)23-13-11-22(35-3)12-14-23)16-20(26)18-31(17-19-8-9-19)27(32)24-6-4-5-7-25(24)28/h4-7,10-16,19,29H,8-9,17-18H2,1-3H3.
What are the key properties of 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide?
2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide has a molecular weight of 528.07 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclopropylmethyl)-N-[[2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]phenyl]methyl]benzamide is sourced from PubChem (CID 24719176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).