(2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide

C29H31ClN4O3S — CID 3247384

IUPAC(2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C29H31ClN4O3S/c1-18(28(35)31-23-15-14-20-10-8-9-13-22(20)16-23)24-17-29(24,3)26(21-11-6-5-7-12-21)33-38(36,37)25-19(2)32-34(4)27(25)30/h5-16,18,24,26,33H,17H2,1-4H3,(H,31,35)/t18-,24+,26+,29-/m1/s1
InChIKeyHMZIIROBFORYQD-KFYPYELXSA-N
MW551.11 g/mol
LogP5.86
Rot. Bonds8

About (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide

(2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide (PubChem CID 3247384) has the molecular formula C29H31ClN4O3S and a molecular weight of 551.11 g/mol. Its IUPAC name is (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide
PubChem CID3247384
Molecular FormulaC29H31ClN4O3S
Molecular Weight551.11 g/mol
Exact Mass550.18
IUPAC Name(2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide
SMILESCc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1
InChIInChI=1S/C29H31ClN4O3S/c1-18(28(35)31-23-15-14-20-10-8-9-13-22(20)16-23)24-17-29(24,3)26(21-11-6-5-7-12-21)33-38(36,37)25-19(2)32-34(4)27(25)30/h5-16,18,24,26,33H,17H2,1-4H3,(H,31,35)/t18-,24+,26+,29-/m1/s1
InChIKeyHMZIIROBFORYQD-KFYPYELXSA-N
XLogP5.86
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.11
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide with MolForge

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Related Compounds

(2R,3S)-2-(4-(cyclopentylamino)phenyl)-N-(4-methyl-3-(trifluoromethyl)phenyl)-1-((1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl)piperidine-3-carboxamide
CID 168071820
2-[(2R)-2-[[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide
CID 73759176
(3S,5R)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 15985006
5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 73214828
(3S,5S)-5-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-N-(2,2-diphenylethyl)piperidine-3-carboxamide
CID 90926729
N-[[2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
CID 3908265
N-[[(1R)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
CID 6991298
N-[[(1S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]cyclohexanecarboxamide
CID 6991299
N-[4-[1-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]ethyl]phenyl]cyclopropanecarboxamide
CID 55905392

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide?
The IUPAC name of (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide (CID 3247384) is (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide is Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H](c1ccccc1)[C@]1(C)C[C@H]1[C@@H](C)C(=O)Nc1ccc2ccccc2c1.
What is the InChIKey of (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide?
The InChIKey is HMZIIROBFORYQD-KFYPYELXSA-N. The full InChI is InChI=1S/C29H31ClN4O3S/c1-18(28(35)31-23-15-14-20-10-8-9-13-22(20)16-23)24-17-29(24,3)26(21-11-6-5-7-12-21)33-38(36,37)25-19(2)32-34(4)27(25)30/h5-16,18,24,26,33H,17H2,1-4H3,(H,31,35)/t18-,24+,26+,29-/m1/s1.
What are the key properties of (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide?
(2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide has a molecular weight of 551.11 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R)-2-[(R)-[(5-chloro-1,3-dimethylpyrazol-4-yl)sulfonylamino]-phenylmethyl]-2-methylcyclopropyl]-N-naphthalen-2-ylpropanamide is sourced from PubChem (CID 3247384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).