(1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

C21H23ClN4O4S — CID 66918600

IUPAC(1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-n3cc(C)cn3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H23ClN4O4S/c1-13-10-24-26(11-13)14-3-4-19(17(22)7-14)31(28,29)15-8-16(18(9-15)30-2)20(27)25-21(12-23)5-6-21/h3-4,7,10-11,15-16,18H,5-6,8-9H2,1-2H3,(H,25,27)/t15-,16-,18-/m1/s1
InChIKeyMLIGKOGBYJZINT-JFIYKMOQSA-N
MW462.96 g/mol
LogP2.57
Rot. Bonds6

About (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide

(1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (PubChem CID 66918600) has the molecular formula C21H23ClN4O4S and a molecular weight of 462.96 g/mol. Its IUPAC name is (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
PubChem CID66918600
Molecular FormulaC21H23ClN4O4S
Molecular Weight462.96 g/mol
Exact Mass462.11
IUPAC Name(1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide
SMILESCO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-n3cc(C)cn3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C21H23ClN4O4S/c1-13-10-24-26(11-13)14-3-4-19(17(22)7-14)31(28,29)15-8-16(18(9-15)30-2)20(27)25-21(12-23)5-6-21/h3-4,7,10-11,15-16,18H,5-6,8-9H2,1-2H3,(H,25,27)/t15-,16-,18-/m1/s1
InChIKeyMLIGKOGBYJZINT-JFIYKMOQSA-N
XLogP2.57
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The IUPAC name of (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide (CID 66918600) is (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide.
What is the SMILES notation for (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The canonical SMILES for (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is CO[C@@H]1C[C@H](S(=O)(=O)c2ccc(-n3cc(C)cn3)cc2Cl)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
The InChIKey is MLIGKOGBYJZINT-JFIYKMOQSA-N. The full InChI is InChI=1S/C21H23ClN4O4S/c1-13-10-24-26(11-13)14-3-4-19(17(22)7-14)31(28,29)15-8-16(18(9-15)30-2)20(27)25-21(12-23)5-6-21/h3-4,7,10-11,15-16,18H,5-6,8-9H2,1-2H3,(H,25,27)/t15-,16-,18-/m1/s1.
What are the key properties of (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide?
(1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide has a molecular weight of 462.96 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-4-[2-chloro-4-(4-methylpyrazol-1-yl)phenyl]sulfonyl-N-(1-cyanocyclopropyl)-2-methoxycyclopentane-1-carboxamide is sourced from PubChem (CID 66918600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).