6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

C27H33ClN6O4S — CID 69329991

IUPAC6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCc1[nH]cnc1CNC1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C27H33ClN6O4S/c1-17-25(31-16-30-17)14-29-22-4-3-10-33(15-22)26(35)18(2)34-11-9-24(27(34)36)32-39(37,38)23-8-6-19-12-21(28)7-5-20(19)13-23/h5-8,12-13,16,18,22,24,29,32H,3-4,9-11,14-15H2,1-2H3,(H,30,31)/t18-,22?,24-/m0/s1
InChIKeyWIURKNFQZMWWJQ-HRKCMRQESA-N
MW573.12 g/mol
LogP2.57
Rot. Bonds8

About 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (PubChem CID 69329991) has the molecular formula C27H33ClN6O4S and a molecular weight of 573.12 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
PubChem CID69329991
Molecular FormulaC27H33ClN6O4S
Molecular Weight573.12 g/mol
Exact Mass572.20
IUPAC Name6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide
SMILESCc1[nH]cnc1CNC1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1
InChIInChI=1S/C27H33ClN6O4S/c1-17-25(31-16-30-17)14-29-22-4-3-10-33(15-22)26(35)18(2)34-11-9-24(27(34)36)32-39(37,38)23-8-6-19-12-21(28)7-5-20(19)13-23/h5-8,12-13,16,18,22,24,29,32H,3-4,9-11,14-15H2,1-2H3,(H,30,31)/t18-,22?,24-/m0/s1
InChIKeyWIURKNFQZMWWJQ-HRKCMRQESA-N
XLogP2.57
TPSA127.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.12
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The IUPAC name of 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide (CID 69329991) is 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide.
What is the SMILES notation for 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The canonical SMILES for 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is Cc1[nH]cnc1CNC1CCCN(C(=O)[C@H](C)N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)C1.
What is the InChIKey of 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
The InChIKey is WIURKNFQZMWWJQ-HRKCMRQESA-N. The full InChI is InChI=1S/C27H33ClN6O4S/c1-17-25(31-16-30-17)14-29-22-4-3-10-33(15-22)26(35)18(2)34-11-9-24(27(34)36)32-39(37,38)23-8-6-19-12-21(28)7-5-20(19)13-23/h5-8,12-13,16,18,22,24,29,32H,3-4,9-11,14-15H2,1-2H3,(H,30,31)/t18-,22?,24-/m0/s1.
What are the key properties of 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide?
6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide has a molecular weight of 573.12 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-1-[(2S)-1-[3-[(5-methyl-1H-imidazol-4-yl)methylamino]piperidin-1-yl]-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide is sourced from PubChem (CID 69329991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).