N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide

C29H33N5O4S — CID 155168838

IUPACN-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cc1
InChIInChI=1S/C29H33N5O4S/c1-19-8-11-24(12-9-19)39(36,37)33-27(14-22-15-30-26-7-5-4-6-25(22)26)29(35)32-23-10-13-28(31-16-23)34-17-20(2)38-21(3)18-34/h4-13,15-16,20-21,27,30,33H,14,17-18H2,1-3H3,(H,32,35)/t20-,21+,27?
InChIKeySUWKOHHWUDUSOR-OIFTYBNWSA-N
MW547.68 g/mol
LogP4.01
Rot. Bonds8

About N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide

N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide (PubChem CID 155168838) has the molecular formula C29H33N5O4S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound NameN-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
PubChem CID155168838
Molecular FormulaC29H33N5O4S
Molecular Weight547.68 g/mol
Exact Mass547.23
IUPAC NameN-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
SMILESCc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cc1
InChIInChI=1S/C29H33N5O4S/c1-19-8-11-24(12-9-19)39(36,37)33-27(14-22-15-30-26-7-5-4-6-25(22)26)29(35)32-23-10-13-28(31-16-23)34-17-20(2)38-21(3)18-34/h4-13,15-16,20-21,27,30,33H,14,17-18H2,1-3H3,(H,32,35)/t20-,21+,27?
InChIKeySUWKOHHWUDUSOR-OIFTYBNWSA-N
XLogP4.01
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]prop-2-enamide
CID 164804651
(2R)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylphenyl)propanamide
CID 137451312
N-(4-chloropentyl)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 155169179
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-(1H-indol-3-yl)propanoic acid
CID 983564
1-[[(2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoyl]amino]-3-(4-methoxyphenyl)urea
CID 155168534
(2S)-3-(1H-indol-3-yl)-N-(4-morpholin-4-ylphenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonylamino]propanamide
CID 155168689
(2,5-dioxopyrrolidin-1-yl) (2S)-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 1218122
(2S)-3-(1H-indol-3-yl)-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 2211096
(2S)-4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pentanamide
CID 25395998
2-(benzenesulfonamido)-N-hydroxy-3-(1H-indol-3-yl)propanamide
CID 18979112
4-chloro-N-[3-(1H-indol-3-yl)-1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 42889070
benzyl (2S)-3-(1H-indol-3-yl)-2-[[4-[(4-methylbenzoyl)amino]phenyl]sulfonylamino]propanoate
CID 57168458

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
The IUPAC name of N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide (CID 155168838) is N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide.
What is the SMILES notation for N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
The canonical SMILES for N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide is Cc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cc1.
What is the InChIKey of N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
The InChIKey is SUWKOHHWUDUSOR-OIFTYBNWSA-N. The full InChI is InChI=1S/C29H33N5O4S/c1-19-8-11-24(12-9-19)39(36,37)33-27(14-22-15-30-26-7-5-4-6-25(22)26)29(35)32-23-10-13-28(31-16-23)34-17-20(2)38-21(3)18-34/h4-13,15-16,20-21,27,30,33H,14,17-18H2,1-3H3,(H,32,35)/t20-,21+,27?.
What are the key properties of N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide?
N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide has a molecular weight of 547.68 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-3-(1H-indol-3-yl)-2-[(4-methylphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 155168838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).