N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide

C27H29N3O4S — CID 89237476

IUPACN-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C27H29N3O4S/c1-2-26(31)28-18-20-14-16-30(17-15-20)35(33,34)24-12-10-22(11-13-24)27(32)29-19-23-8-5-7-21-6-3-4-9-25(21)23/h2-13,20H,1,14-19H2,(H,28,31)(H,29,32)
InChIKeyFDWIFHMWPQWXRN-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.47
Rot. Bonds8

About N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide

N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide (PubChem CID 89237476) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
PubChem CID89237476
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1
InChIInChI=1S/C27H29N3O4S/c1-2-26(31)28-18-20-14-16-30(17-15-20)35(33,34)24-12-10-22(11-13-24)27(32)29-19-23-8-5-7-21-6-3-4-9-25(21)23/h2-13,20H,1,14-19H2,(H,28,31)(H,29,32)
InChIKeyFDWIFHMWPQWXRN-UHFFFAOYSA-N
XLogP3.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(naphthalen-1-ylmethyl)-4-[[2-(prop-2-enoylamino)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-6-yl]sulfonyl]benzamide
CID 89238684
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide
CID 89236254
N-[[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89237097
N-(cyclopropylmethyl)-4-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylbenzamide
CID 89239091
N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89236264
N-[(2-chlorophenyl)methyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 26692000
N-[[1-(4-pyridin-2-yloxyphenyl)sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89236736
1-(naphthalen-1-ylmethyl)-3-[(1-naphthalen-1-ylsulfonylpiperidin-4-yl)methyl]thiourea
CID 15516070
N-[(2-chlorophenyl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 2710119
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-2-naphthalen-1-ylacetamide
CID 108736162
4-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)benzamide
CID 2666739
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774

Frequently Asked Questions

What is the IUPAC name of N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide (CID 89237476) is N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide is C=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(C(=O)NCc3cccc4ccccc34)cc2)CC1.
What is the InChIKey of N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
The InChIKey is FDWIFHMWPQWXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-2-26(31)28-18-20-14-16-30(17-15-20)35(33,34)24-12-10-22(11-13-24)27(32)29-19-23-8-5-7-21-6-3-4-9-25(21)23/h2-13,20H,1,14-19H2,(H,28,31)(H,29,32).
What are the key properties of N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide?
N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide has a molecular weight of 491.61 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(naphthalen-1-ylmethyl)-4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 89237476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).