1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea

C24H26N4O4S2 — CID 45112458

IUPAC1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea
SMILESCc1ccc(NNC(=O)c2c(NC(=O)NS(=O)(=O)c3ccccc3)sc3c2CCCCC3)cc1
InChIInChI=1S/C24H26N4O4S2/c1-16-12-14-17(15-13-16)26-27-22(29)21-19-10-6-3-7-11-20(19)33-23(21)25-24(30)28-34(31,32)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,26H,3,6-7,10-11H2,1H3,(H,27,29)(H2,25,28,30)
InChIKeyVQOLVOZLJVUQAK-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.59
Rot. Bonds6

About 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea

1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea (PubChem CID 45112458) has the molecular formula C24H26N4O4S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea
PubChem CID45112458
Molecular FormulaC24H26N4O4S2
Molecular Weight498.63 g/mol
Exact Mass498.14
IUPAC Name1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea
SMILESCc1ccc(NNC(=O)c2c(NC(=O)NS(=O)(=O)c3ccccc3)sc3c2CCCCC3)cc1
InChIInChI=1S/C24H26N4O4S2/c1-16-12-14-17(15-13-16)26-27-22(29)21-19-10-6-3-7-11-20(19)33-23(21)25-24(30)28-34(31,32)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,26H,3,6-7,10-11H2,1H3,(H,27,29)(H2,25,28,30)
InChIKeyVQOLVOZLJVUQAK-UHFFFAOYSA-N
XLogP4.59
TPSA116.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043856
ethyl N-[2-[[4-(benzenesulfonamido)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbonyl]carbamate
CID 121043857
2-amino-N'-phenyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carbohydrazide
CID 54587438
2-[(4-methylphenyl)sulfonylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 1220084
2-[(4-methylphenyl)sulfonylcarbonylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 23827579
2-(phenylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860435
N-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126120777
(1S,6R)-6-[[3-[(4-methylphenyl)carbamoyl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27525998
2-[(2-methylbenzoyl)amino]-N-(1-phenylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4545302
N-(3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 902348
propan-2-yl 2-(benzenesulfonamido)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1221218
N-[3-(benzenesulfonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-3-methylbenzamide
CID 18829805

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea?
The IUPAC name of 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea (CID 45112458) is 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea is Cc1ccc(NNC(=O)c2c(NC(=O)NS(=O)(=O)c3ccccc3)sc3c2CCCCC3)cc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea?
The InChIKey is VQOLVOZLJVUQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S2/c1-16-12-14-17(15-13-16)26-27-22(29)21-19-10-6-3-7-11-20(19)33-23(21)25-24(30)28-34(31,32)18-8-4-2-5-9-18/h2,4-5,8-9,12-15,26H,3,6-7,10-11H2,1H3,(H,27,29)(H2,25,28,30).
What are the key properties of 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea?
1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea has a molecular weight of 498.63 g/mol, XLogP of 4.59, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[3-[(4-methylanilino)carbamoyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]urea is sourced from PubChem (CID 45112458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).