N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide

C19H23N3O4S2 — CID 25444396

IUPACN-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1
InChIInChI=1S/C19H23N3O4S2/c1-28(25,26)22-15-9-6-8-14(11-15)18(23)20-21-19(24)17-12-13-7-4-2-3-5-10-16(13)27-17/h6,8-9,11-12,22H,2-5,7,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyDSLDCVNEGZLWKB-UHFFFAOYSA-N
MW421.54 g/mol
LogP2.85
Rot. Bonds4

About N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide

N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide (PubChem CID 25444396) has the molecular formula C19H23N3O4S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
PubChem CID25444396
Molecular FormulaC19H23N3O4S2
Molecular Weight421.54 g/mol
Exact Mass421.11
IUPAC NameN-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1
InChIInChI=1S/C19H23N3O4S2/c1-28(25,26)22-15-9-6-8-14(11-15)18(23)20-21-19(24)17-12-13-7-4-2-3-5-10-16(13)27-17/h6,8-9,11-12,22H,2-5,7,10H2,1H3,(H,20,23)(H,21,24)
InChIKeyDSLDCVNEGZLWKB-UHFFFAOYSA-N
XLogP2.85
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methylsulfonylbenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 25443653
N'-benzoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 26422783
N'-[3-(methylsulfonylmethyl)benzoyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbohydrazide
CID 26281037
N'-(3-methoxybenzoyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9441649
N-(3-acetylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7959040
N'-[3-(methoxymethyl)benzoyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 9426553
N-(3-methylsulfonylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 9071791
3-[(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)carbamoyl]-N-methylbenzenesulfonamide
CID 27684841
N'-(3-piperidin-1-ylsulfonylbenzoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbohydrazide
CID 26778436
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
1-oxido-N'-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl)pyridin-1-ium-3-carbohydrazide
CID 27164726
N-[3-(dimethylcarbamoyl)phenyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 32626824

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide (CID 25444396) is N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C(=O)NNC(=O)c2cc3c(s2)CCCCCC3)c1.
What is the InChIKey of N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide?
The InChIKey is DSLDCVNEGZLWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O4S2/c1-28(25,26)22-15-9-6-8-14(11-15)18(23)20-21-19(24)17-12-13-7-4-2-3-5-10-16(13)27-17/h6,8-9,11-12,22H,2-5,7,10H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide?
N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide has a molecular weight of 421.54 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbonylamino)carbamoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 25444396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).