(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide

C22H25ClN4O4S — CID 40919410

IUPAC(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
SMILESCc1nc2cc(N[C@H](C)C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2o1
InChIInChI=1S/C22H25ClN4O4S/c1-14(24-16-6-9-21-20(12-16)25-15(2)31-21)22(28)26-19-13-17(7-8-18(19)23)32(29,30)27-10-4-3-5-11-27/h6-9,12-14,24H,3-5,10-11H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyAWHUPRKVMZLLCS-CQSZACIVSA-N
MW476.99 g/mol
LogP4.40
Rot. Bonds6

About (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide (PubChem CID 40919410) has the molecular formula C22H25ClN4O4S and a molecular weight of 476.99 g/mol. Its IUPAC name is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide.

Molecular Properties

Compound Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
PubChem CID40919410
Molecular FormulaC22H25ClN4O4S
Molecular Weight476.99 g/mol
Exact Mass476.13
IUPAC Name(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
SMILESCc1nc2cc(N[C@H](C)C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2o1
InChIInChI=1S/C22H25ClN4O4S/c1-14(24-16-6-9-21-20(12-16)25-15(2)31-21)22(28)26-19-13-17(7-8-18(19)23)32(29,30)27-10-4-3-5-11-27/h6-9,12-14,24H,3-5,10-11H2,1-2H3,(H,26,28)/t14-/m1/s1
InChIKeyAWHUPRKVMZLLCS-CQSZACIVSA-N
XLogP4.40
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.99
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
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(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(6-methoxy-3-pyridinyl)amino]propanamide
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(2S)-N-(2,4-dichlorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
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2-methyl-5-pyrrolidin-1-ylsulfonyl-1,3-benzoxazole
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(2S)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-sulfamoylphenyl)propanamide
CID 25342725
(2R)-N-(2-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
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(2R)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)propanamide
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(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7858760
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ylpropanamide
CID 7858761
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25344260
(2R)-N-(3-chloro-4-fluorophenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide
CID 25474428
(2S)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide?
The IUPAC name of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide (CID 40919410) is (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide.
What is the SMILES notation for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide?
The canonical SMILES for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide is Cc1nc2cc(N[C@H](C)C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3Cl)ccc2o1.
What is the InChIKey of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide?
The InChIKey is AWHUPRKVMZLLCS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25ClN4O4S/c1-14(24-16-6-9-21-20(12-16)25-15(2)31-21)22(28)26-19-13-17(7-8-18(19)23)32(29,30)27-10-4-3-5-11-27/h6-9,12-14,24H,3-5,10-11H2,1-2H3,(H,26,28)/t14-/m1/s1.
What are the key properties of (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide?
(2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide has a molecular weight of 476.99 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-[(2-methyl-1,3-benzoxazol-5-yl)amino]propanamide is sourced from PubChem (CID 40919410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).