(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide

C32H25Cl2FN2O3S2 — CID 151695273

IUPAC(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4cccc(-c5ccccc5)c4)c12)CCCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C32H25Cl2FN2O3S2/c33-27-18-30(41-32(27)34)42(39,40)36-29(38)14-13-23-16-24(35)17-26-25-11-4-5-12-28(25)37(31(23)26)19-20-7-6-10-22(15-20)21-8-2-1-3-9-21/h1-3,6-10,13-18H,4-5,11-12,19H2,(H,36,38)/b14-13+
InChIKeyRDKNCIMDTWEXAO-BUHFOSPRSA-N
MW639.60 g/mol
LogP8.26
Rot. Bonds7

About (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide (PubChem CID 151695273) has the molecular formula C32H25Cl2FN2O3S2 and a molecular weight of 639.60 g/mol. Its IUPAC name is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide
PubChem CID151695273
Molecular FormulaC32H25Cl2FN2O3S2
Molecular Weight639.60 g/mol
Exact Mass638.07
IUPAC Name(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide
SMILESO=C(/C=C/c1cc(F)cc2c3c(n(Cc4cccc(-c5ccccc5)c4)c12)CCCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C32H25Cl2FN2O3S2/c33-27-18-30(41-32(27)34)42(39,40)36-29(38)14-13-23-16-24(35)17-26-25-11-4-5-12-28(25)37(31(23)26)19-20-7-6-10-22(15-20)21-8-2-1-3-9-21/h1-3,6-10,13-18H,4-5,11-12,19H2,(H,36,38)/b14-13+
InChIKeyRDKNCIMDTWEXAO-BUHFOSPRSA-N
XLogP8.26
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(4-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide
CID 150846397
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-fluoro-3-methylindol-7-yl]prop-2-enamide
CID 44627832
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-2-fluoro-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 172740852
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
CID 172777898
(E)-3-[9-(2,1,3-benzothiadiazol-5-ylmethyl)-3-fluoro-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enoic acid
CID 172755941
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 71488378
3-[5-[(2,4-dichlorophenyl)methyl]-6,7,8,9,10,11-hexahydrocycloocta[b]indol-4-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylpropanamide
CID 150345219
(E)-3-[5-[(2,4-dichlorophenyl)methyl]-8-fluoro-3,4-dihydro-1H-pyrano[4,3-b]indol-6-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 71488335
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
1-(4,5-dichlorothiophen-2-yl)sulfonyl-3-(2-phenylethyl)urea
CID 141417325
2-[(4,5-dichlorothiophen-2-yl)sulfonylamino]-3-phenylpropanamide
CID 6737140
2-[[4-[3-[(4,5-dichlorothiophen-2-yl)sulfonylamino]phenyl]benzoyl]amino]-3-hydroxypropanoic acid
CID 68545776

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide?
The IUPAC name of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide (CID 151695273) is (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide is O=C(/C=C/c1cc(F)cc2c3c(n(Cc4cccc(-c5ccccc5)c4)c12)CCCC3)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide?
The InChIKey is RDKNCIMDTWEXAO-BUHFOSPRSA-N. The full InChI is InChI=1S/C32H25Cl2FN2O3S2/c33-27-18-30(41-32(27)34)42(39,40)36-29(38)14-13-23-16-24(35)17-26-25-11-4-5-12-28(25)37(31(23)26)19-20-7-6-10-22(15-20)21-8-2-1-3-9-21/h1-3,6-10,13-18H,4-5,11-12,19H2,(H,36,38)/b14-13+.
What are the key properties of (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide?
(E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide has a molecular weight of 639.60 g/mol, XLogP of 8.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-fluoro-9-[(3-phenylphenyl)methyl]-5,6,7,8-tetrahydrocarbazol-1-yl]prop-2-enamide is sourced from PubChem (CID 151695273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).