(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide

C20H27ClN2O4S — CID 9109144

IUPAC(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H27ClN2O4S/c1-23(2)28(25,26)17-7-15(4-5-16(17)27-3)22-18(24)19-8-13-6-14(9-19)11-20(21,10-13)12-19/h4-5,7,13-14H,6,8-12H2,1-3H3,(H,22,24)/t13-,14+,19?,20?
InChIKeyFDCVDIDIKPHHGD-LWYUSKRHSA-N
MW426.97 g/mol
LogP3.46
Rot. Bonds5

About (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide

(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide (PubChem CID 9109144) has the molecular formula C20H27ClN2O4S and a molecular weight of 426.97 g/mol. Its IUPAC name is (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
PubChem CID9109144
Molecular FormulaC20H27ClN2O4S
Molecular Weight426.97 g/mol
Exact Mass426.14
IUPAC Name(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide
SMILESCOc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N(C)C
InChIInChI=1S/C20H27ClN2O4S/c1-23(2)28(25,26)17-7-15(4-5-16(17)27-3)22-18(24)19-8-13-6-14(9-19)11-20(21,10-13)12-19/h4-5,7,13-14H,6,8-12H2,1-3H3,(H,22,24)/t13-,14+,19?,20?
InChIKeyFDCVDIDIKPHHGD-LWYUSKRHSA-N
XLogP3.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.97
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5S,7S)-3-chloro-N-(3-chloro-4-methoxyphenyl)adamantane-1-carboxamide
CID 98594949
1-N,3-N-bis(3,4-dimethoxyphenyl)adamantane-1,3-dicarboxamide
CID 2964586
3-chloro-N-(3,4-dimethylphenyl)adamantane-1-carboxamide
CID 42906238
(5R,7R)-3-chloro-N-[2-[3-[(2-chlorophenyl)sulfamoyl]-4-methoxyanilino]-2-oxoethyl]adamantane-1-carboxamide
CID 98651356
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]cyclobutanecarboxamide
CID 8849768
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (5S,7S)-3-chloroadamantane-1-carboxylate
CID 98592727
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-chloroadamantane-1-carboxylate
CID 4694012
(5S,7R)-3-chloro-N-(4-phenoxyphenyl)adamantane-1-carboxamide
CID 7914982
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3,3-dimethylbutanamide
CID 9109103
N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3,4-dimethoxybenzamide
CID 9106584
(5S,7R)-3-chloro-N-[4-(trifluoromethoxy)phenyl]adamantane-1-carboxamide
CID 7957211
(5S,7R)-3-chloro-N-(2-methyl-1,3-benzothiazol-6-yl)adamantane-1-carboxamide
CID 7915348

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide?
The IUPAC name of (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide (CID 9109144) is (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide.
What is the SMILES notation for (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide?
The canonical SMILES for (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide is COc1ccc(NC(=O)C23C[C@@H]4C[C@@H](CC(Cl)(C4)C2)C3)cc1S(=O)(=O)N(C)C.
What is the InChIKey of (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide?
The InChIKey is FDCVDIDIKPHHGD-LWYUSKRHSA-N. The full InChI is InChI=1S/C20H27ClN2O4S/c1-23(2)28(25,26)17-7-15(4-5-16(17)27-3)22-18(24)19-8-13-6-14(9-19)11-20(21,10-13)12-19/h4-5,7,13-14H,6,8-12H2,1-3H3,(H,22,24)/t13-,14+,19?,20?.
What are the key properties of (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide?
(5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide has a molecular weight of 426.97 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-chloro-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]adamantane-1-carboxamide is sourced from PubChem (CID 9109144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).