carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide

C19H17ClN2O5S2 — CID 87432476

IUPACcarbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESO=C(O)O.O=S(=O)(N[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2ccc(Cl)nc2)s1
InChIInChI=1S/C18H15ClN2O2S2.CH2O3/c19-17-8-6-13(11-20-17)16-7-9-18(24-16)25(22,23)21-15-10-14(15)12-4-2-1-3-5-12;2-1(3)4/h1-9,11,14-15,21H,10H2;(H2,2,3,4)/t14-,15+;/m1./s1
InChIKeyYEZAUZKBTXAEBO-LIOBNPLQSA-N
MW452.94 g/mol
LogP4.52
Rot. Bonds5

About carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide

carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide (PubChem CID 87432476) has the molecular formula C19H17ClN2O5S2 and a molecular weight of 452.94 g/mol. Its IUPAC name is carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Namecarbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
PubChem CID87432476
Molecular FormulaC19H17ClN2O5S2
Molecular Weight452.94 g/mol
Exact Mass452.03
IUPAC Namecarbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
SMILESO=C(O)O.O=S(=O)(N[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2ccc(Cl)nc2)s1
InChIInChI=1S/C18H15ClN2O2S2.CH2O3/c19-17-8-6-13(11-20-17)16-7-9-18(24-16)25(22,23)21-15-10-14(15)12-4-2-1-3-5-12;2-1(3)4/h1-9,11,14-15,21H,10H2;(H2,2,3,4)/t14-,15+;/m1./s1
InChIKeyYEZAUZKBTXAEBO-LIOBNPLQSA-N
XLogP4.52
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-(5-methyl-1,2-oxazol-3-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525356
5-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525414
5-(4-chlorophenyl)-N-[(1R,2S)-2-cyclohexylcyclopropyl]thiophene-2-sulfonamide
CID 141117908
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-pyridin-3-ylcyclopropane-1-carboxylic acid
CID 67524762
6-(methylamino)-N-(2-phenylcyclopropyl)pyridine-3-sulfonamide
CID 62159506
1-phenyl-N-[(1R,2R)-2-phenylcyclopropyl]pyrazole-4-sulfonamide
CID 95259394
carbonic acid;5-(4-chloro-2-fluorophenyl)-N-[(1S,2R,3R)-2-methyl-3-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67524691
2-cyano-N-(2-phenylcyclopropyl)pyridine-3-sulfonamide
CID 106545745
4-(bromomethyl)-N-(2-phenylcyclopropyl)benzenesulfonamide
CID 65480037
trans-(1R,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 67524207
5-(4-hydroxyphenyl)-N-[(1S,2R)-2-methyl-2-phenylcyclopropyl]thiophene-2-sulfonamide
CID 67525631
N-[(1R,2R,4R)-4-bromo-2-(6-chloro-3-pyridinyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 11744144

Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The IUPAC name of carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide (CID 87432476) is carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide.
What is the SMILES notation for carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The canonical SMILES for carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide is O=C(O)O.O=S(=O)(N[C@H]1C[C@@H]1c1ccccc1)c1ccc(-c2ccc(Cl)nc2)s1.
What is the InChIKey of carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
The InChIKey is YEZAUZKBTXAEBO-LIOBNPLQSA-N. The full InChI is InChI=1S/C18H15ClN2O2S2.CH2O3/c19-17-8-6-13(11-20-17)16-7-9-18(24-16)25(22,23)21-15-10-14(15)12-4-2-1-3-5-12;2-1(3)4/h1-9,11,14-15,21H,10H2;(H2,2,3,4)/t14-,15+;/m1./s1.
What are the key properties of carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide?
carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide has a molecular weight of 452.94 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-(6-chloro-3-pyridinyl)-N-[(1S,2R)-2-phenylcyclopropyl]thiophene-2-sulfonamide is sourced from PubChem (CID 87432476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).