trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

C17H23N3O3S — CID 9343886

IUPACtrans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C17H23N3O3S/c1-12-11-15(12)17(21)19-13-6-8-14(9-7-13)24(22,23)20-16-5-3-2-4-10-18-16/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,20)(H,19,21)/t12-,15-/m0/s1
InChIKeyLICIJADIIFNCQL-WFASDCNBSA-N
MW349.46 g/mol
LogP2.53
Rot. Bonds4

About trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 9343886) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
PubChem CID9343886
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Nametrans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
InChIInChI=1S/C17H23N3O3S/c1-12-11-15(12)17(21)19-13-6-8-14(9-7-13)24(22,23)20-16-5-3-2-4-10-18-16/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,20)(H,19,21)/t12-,15-/m0/s1
InChIKeyLICIJADIIFNCQL-WFASDCNBSA-N
XLogP2.53
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Valproylamido)Benzenesulfonamide
CID 10266719
N-(4-sulfamoylphenyl)pentanamide
CID 4258082
3-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 697595
N-(4-piperidin-1-ylsulfonylphenyl)cyclopropanecarboxamide
CID 833152
N-[4-[methyl(phenyl)sulfamoyl]phenyl]cyclopropanecarboxamide
CID 974694
3-phenyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]propanamide
CID 2083418
N-{4-[(azepan-2-ylidene)sulfamoyl]phenyl}-2-chloroacetamide
CID 2113280
3,3-dimethyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]butanamide
CID 2514128
2-methyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 3151640
N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]-2,2-dimethylpropanamide
CID 24981306
2-ethyl-N-(4-sulfamoylphenyl)butyramide
CID 897592
2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 2904589

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide (CID 9343886) is trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is LICIJADIIFNCQL-WFASDCNBSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-12-11-15(12)17(21)19-13-6-8-14(9-7-13)24(22,23)20-16-5-3-2-4-10-18-16/h6-9,12,15H,2-5,10-11H2,1H3,(H,18,20)(H,19,21)/t12-,15-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 349.46 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 9343886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).