7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C19H22N4O4S — CID 24803469

IUPAC7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(N)=O)CC3)cc1
InChIInChI=1S/C19H22N4O4S/c1-13-2-6-17(7-3-13)28(26,27)22-19(25)21-16-5-4-14-8-10-23(18(20)24)11-9-15(14)12-16/h2-7,12H,8-11H2,1H3,(H2,20,24)(H2,21,22,25)
InChIKeyXDZDNJJNYZHXQS-UHFFFAOYSA-N
MW402.48 g/mol
LogP1.98
Rot. Bonds3

About 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 24803469) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound Name7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID24803469
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(N)=O)CC3)cc1
InChIInChI=1S/C19H22N4O4S/c1-13-2-6-17(7-3-13)28(26,27)22-19(25)21-16-5-4-14-8-10-23(18(20)24)11-9-15(14)12-16/h2-7,12H,8-11H2,1H3,(H2,20,24)(H2,21,22,25)
InChIKeyXDZDNJJNYZHXQS-UHFFFAOYSA-N
XLogP1.98
TPSA121.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 160967373
CID 160967373
1-(4-methylphenyl)sulfonyl-3-[4-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonylphenyl]urea
CID 19387730
tert-butyl 7-[(4-methylphenyl)sulfonylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 169371783
1-(4-hydroxyphenyl)-3-(4-methylphenyl)sulfonylurea
CID 5268819
1-(4-bromo-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 2375417
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfonyl(11C)urea
CID 53343755
N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 70948182
1-(4-methylphenyl)sulfonyl-3-(2-oxobenzimidazol-5-yl)urea
CID 78269792
1-(4-methoxy-3-methylphenyl)-3-(4-methylphenyl)sulfonylurea
CID 110774458
[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl] acetate
CID 69350721
[3-[(4-methylphenyl)sulfonylcarbamoylamino]phenyl]phosphonic acid
CID 90890500
1-(4-methylphenyl)sulfonyl-3-[4-[3-[4-[(4-methylphenyl)sulfonylcarbamoylamino]phenoxy]propoxy]phenyl]urea
CID 139757137

Frequently Asked Questions

What is the IUPAC name of 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 24803469) is 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc3c(c2)CCN(C(N)=O)CC3)cc1.
What is the InChIKey of 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is XDZDNJJNYZHXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-13-2-6-17(7-3-13)28(26,27)22-19(25)21-16-5-4-14-8-10-23(18(20)24)11-9-15(14)12-16/h2-7,12H,8-11H2,1H3,(H2,20,24)(H2,21,22,25).
What are the key properties of 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 24803469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).