N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide

C23H29N3O3S — CID 55597646

IUPACN-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1cccc(S(=O)(=O)NCC2CC2)c1
InChIInChI=1S/C23H29N3O3S/c27-23(19-6-5-7-22(16-19)30(28,29)24-17-18-8-9-18)25-20-10-12-21(13-11-20)26-14-3-1-2-4-15-26/h5-7,10-13,16,18,24H,1-4,8-9,14-15,17H2,(H,25,27)
InChIKeyQVAROZBPDNMHCW-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.01
Rot. Bonds7

About N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide

N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide (PubChem CID 55597646) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide
PubChem CID55597646
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide
SMILESO=C(Nc1ccc(N2CCCCCC2)cc1)c1cccc(S(=O)(=O)NCC2CC2)c1
InChIInChI=1S/C23H29N3O3S/c27-23(19-6-5-7-22(16-19)30(28,29)24-17-18-8-9-18)25-20-10-12-21(13-11-20)26-14-3-1-2-4-15-26/h5-7,10-13,16,18,24H,1-4,8-9,14-15,17H2,(H,25,27)
InChIKeyQVAROZBPDNMHCW-UHFFFAOYSA-N
XLogP4.01
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(carbamoylamino)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide
CID 37027882
N-(4-anilinophenyl)-3-(cyclopropylmethylsulfamoyl)benzamide
CID 37005243
3-(cyclopropylmethylsulfamoyl)-N-pyridin-4-ylbenzamide
CID 37004365
3-(cyclopropylmethylsulfamoyl)-N-(4-propan-2-ylphenyl)benzamide
CID 36991894
3-[[(1S)-1-phenylethyl]sulfamoyl]-N-(4-piperidin-1-ylphenyl)benzamide
CID 25362186
N-(cyclopropylmethyl)-3-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956827
2-[3-[[3-(cyclopropylmethylsulfamoyl)benzoyl]amino]phenyl]acetic acid
CID 119351789
3-(cyclopropylmethylsulfamoyl)-N-[3-(2-methylpropanoylamino)phenyl]benzamide
CID 55617470
3-(prop-2-ynylsulfamoyl)-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 55813841
N-(4-morpholin-4-ylphenyl)-3-(propan-2-ylsulfamoyl)benzamide
CID 26639375
3-(cyclopropylmethylsulfamoyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 37021657
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 30711155

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide (CID 55597646) is N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide is O=C(Nc1ccc(N2CCCCCC2)cc1)c1cccc(S(=O)(=O)NCC2CC2)c1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
The InChIKey is QVAROZBPDNMHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c27-23(19-6-5-7-22(16-19)30(28,29)24-17-18-8-9-18)25-20-10-12-21(13-11-20)26-14-3-1-2-4-15-26/h5-7,10-13,16,18,24H,1-4,8-9,14-15,17H2,(H,25,27).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide?
N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide has a molecular weight of 427.57 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-3-(cyclopropylmethylsulfamoyl)benzamide is sourced from PubChem (CID 55597646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).